[Pw_forum] Projected density of state onto isolated molecularorbital

[庞瑞(PANG Rui)]

An approximation I tried with VASP is that you suppose the atomic orbital basis  forming a complete basis so that you can calculate AO PDOS of both molecule and  the surface with the same setting and then using AO as the bridge to calculate  the MO PDOS. I tested it with two systems and it seemed work well if one just  want the general shape. But I cannot garentee its vadility.  And so far as I  konw, PWSCF has no option to output the complex coeficiences so you need to  modify the projwfc.x if you decided to do it this way. Otherwise, you can try  SIESTA or write your own code.

Good luck.





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庞瑞(PANG Rui)



南方科技大学/物理系



深圳市南山区西丽学苑大道1088号





 
 
 
------------------ Original ------------------
From:  "Jun Yin"<jun.yin.nj at gmail.com>;
Date:  Thu, Jan 15, 2015 08:27 PM
To:  "pw_forum"<pw_forum at pwscf.org>; 

Subject:  [Pw_forum] Projected density of state onto isolated molecularorbital

 
Dear all,
For combined system, for example, single molecular is absorbed on semiconductor surface, I know we can get projected atomic wavefunctions using projwfc.x, but how to get the projected density of state onto the single molecular orbital (∑|<ϕjk|ψik>|2δ(E-Eik))?




-- 
Jun Yin
Nanyang Technological University

Physics and Applied Physics
SPMS-03-25, 21 Nanyang Link
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